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Abstract: The thiocyanate anion (SCN−) adsorption capacity of zigzag single-walled boron nitride nanotubes (SWBNNTs) is studied via first-principles theory. Binding energy corresponding to the most stable configuration of SCN−/BNNT is found to be −148.42kJmol−1, which is typical for the chemisorptions. Our results indicate that both aluminum and gallium doping can significantly enhance the adsorption energy of SCN−/BNNTs complexes. Our electronic results reveal that there is a significant orbital hybridization between two species in adsorption process being an evidence of strong interaction. Thus, we arrive at the prediction that the BNNTs nanocage can be implemented as suitable sensor for practical applications. [Copyright &y& Elsevier]

Abstract: The hydrogen storage capacity of the Li-decorated titanium metallocarbohedryne (Ti met-car) cluster has been investigated by using density functional theory calculations. It is found that Li atom prefers to be adsorbed above the trigonal hollow site between C and Ti atoms with an average binding energy of about −1.75eV. We show that the media produced by 12 Li atoms coated on the cluster can store up to 36 hydrogen molecules resulting in the gravimetric density of about 10.55wt%. The binding energy of about −0.37eV/H2 for such a system allows H2 recycling at ambient conditions. Interestingly, the adsorption behavior of 36 H2 molecules around the 12 Li-decorated Ti met-car system has been investigated through ab initio MD simulation at room temperature. Our result showed that hydrogen molecules escape from the cage, which highlights that the corresponding system facilitates the hydrogen desorption at ambient conditions for practical applications. [Copyright &y& Elsevier]